GENERAL INFO
| Title: | Cypermethrin_theta_CONF111_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457648 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721489 |
| Cl2 | C14 | 1.722877 |
| O3 | C15 | 1.425209 |
| O3 | C13 | 1.344550 |
| O4 | C13 | 1.203304 |
| O5 | C20 | 1.362650 |
| O5 | C23 | 1.372339 |
| N6 | C17 | 1.148226 |
| C7 | C10 | 1.509618 |
| C7 | C8 | 1.498490 |
| C7 | C11 | 1.510191 |
| C7 | C9 | 1.516533 |
| C8 | C12 | 1.467157 |
| C8 | H29 | 1.084133 |
| C8 | C9 | 1.523297 |
| C9 | H30 | 1.083901 |
| C9 | C13 | 1.471898 |
| C10 | H33 | 1.091637 |
| C10 | H32 | 1.091850 |
| C10 | H31 | 1.086960 |
| C11 | H36 | 1.089456 |
| C11 | H34 | 1.091610 |
| C11 | H35 | 1.091390 |
| C12 | H37 | 1.083595 |
| C12 | C14 | 1.327300 |
| C15 | C16 | 1.507405 |
| C15 | C17 | 1.464427 |
| C15 | H38 | 1.093699 |
| C16 | C19 | 1.387193 |
| C16 | C18 | 1.390611 |
| C18 | C20 | 1.386721 |
| C18 | H39 | 1.084177 |
| C19 | C21 | 1.388705 |
| C19 | H40 | 1.082394 |
| C20 | C22 | 1.390268 |
| C21 | C22 | 1.384682 |
| C21 | H41 | 1.081968 |
| C22 | H42 | 1.082818 |
| C23 | C25 | 1.390018 |
| C23 | C24 | 1.386378 |
| C24 | C26 | 1.388513 |
| C24 | H43 | 1.082952 |
| C25 | H44 | 1.083282 |
| C25 | C27 | 1.386672 |
| C26 | H45 | 1.082506 |
| C26 | C28 | 1.387807 |
| C27 | C28 | 1.389202 |
| C27 | H46 | 1.082578 |
| C28 | H47 | 1.082053 |
Solvation input
| CPCM Dielectric | -0.02991580Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68635748 | Eh |
| Nuclear Repulsion | 2683.94402443 | Eh |
| Electronic Energy | -4734.63038191 | Eh |
| One Electron Energy | -8143.39474617 | Eh |
| Two Electron Energy | 3408.76436426 | Eh |
| Potential Energy | -4095.15118826 | Eh |
| Kinetic Energy | 2044.46483079 | Eh |
| Virial Ratio | 2.00304311 | |
| Dispersion correction | -0.022950607 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.30031 | 12.17971 | -0.12060 |
| y | 25.33111 | -25.22952 | 0.10159 |
| z | 24.62930 | -22.63535 | 1.99395 |
| μ [Debye] | 5.08404 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68635748 | Eh |
| Final Single Point Energy | -2050.70930808 | |
| CPCM Dielectric | -0.0299158 | Eh |
| Nuclear Repulsion | 2683.94402443 | Eh |
| Dispersion correction | -0.022950607 | Eh |
Report data
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